2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide

C15H17ClFN3O2 — CID 6871267

IUPAC2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide
SMILESO=C(N/N=C/c1c(F)cccc1Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C15H17ClFN3O2/c16-12-6-5-7-13(17)11(12)10-18-19-14(21)15(22)20-8-3-1-2-4-9-20/h5-7,10H,1-4,8-9H2,(H,19,21)/b18-10+
InChIKeyXNAKUXDXBISHQG-VCHYOVAHSA-N
MW325.77 g/mol
LogP2.33
Rot. Bonds2

About 2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide

2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide (PubChem CID 6871267) has the molecular formula C15H17ClFN3O2 and a molecular weight of 325.77 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide
PubChem CID6871267
Molecular FormulaC15H17ClFN3O2
Molecular Weight325.77 g/mol
Exact Mass325.10
IUPAC Name2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide
SMILESO=C(N/N=C/c1c(F)cccc1Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C15H17ClFN3O2/c16-12-6-5-7-13(17)11(12)10-18-19-14(21)15(22)20-8-3-1-2-4-9-20/h5-7,10H,1-4,8-9H2,(H,19,21)/b18-10+
InChIKeyXNAKUXDXBISHQG-VCHYOVAHSA-N
XLogP2.33
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(azepan-1-yl)-N-[(E)-(4-chlorophenyl)methylideneamino]-2-oxoacetamide
CID 9593484
2-(1-azepanyl)-N'-(3-chlorobenzylidene)acetohydrazide
CID 5331587
2-(1-azepanyl)-N'-(2,3-dichlorobenzylidene)acetohydrazide
CID 6894540
2-(azepan-1-yl)-N'-[(E)-(2-fluorophenyl)methylidene]-2-oxoacetohydrazide
CID 9593485
1-Piperidineacetic acid, alpha-oxo-, ((2-chlorophenyl)methylene)hydrazide, (E)-
CID 5333302
N-[(E)-(2,4-dichlorophenyl)methylideneamino]-N',N'-diethyloxamide
CID 5339213
1-Piperidineacetic acid, alpha-oxo-, (1-(2-chlorophenyl)ethylidene)hydrazide, (E)-
CID 9589061
2-(1-azepanyl)-N'-(2-fluorobenzylidene)acetohydrazide
CID 6894678
2-[2-(2-chloro-6-fluorobenzylidene)hydrazino]-N-cyclohexyl-2-oxoacetamide
CID 6871241
2-(azepan-1-yl)-N-[(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide
CID 1714272
2-(azepan-1-yl)-N-[(2-fluorophenyl)methylideneamino]-2-oxoacetamide
CID 3117780
2-(1-azepanyl)-N'-(4-fluorobenzylidene)acetohydrazide
CID 5338369

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide (CID 6871267) is 2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide is O=C(N/N=C/c1c(F)cccc1Cl)C(=O)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide?
The InChIKey is XNAKUXDXBISHQG-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H17ClFN3O2/c16-12-6-5-7-13(17)11(12)10-18-19-14(21)15(22)20-8-3-1-2-4-9-20/h5-7,10H,1-4,8-9H2,(H,19,21)/b18-10+.
What are the key properties of 2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide?
2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide has a molecular weight of 325.77 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-2-oxoacetamide is sourced from PubChem (CID 6871267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).